CID 475249

N-[(1s,2r)-4-[acetyl-[(1s)-1-benzyl-2-(cyclohexylamino)-2-oxo-ethyl]amino]-1-benzyl-2-hydroxy-butyl]-3-hydroxy-2-methyl-benzamide

Structural Information

Molecular Formula
C36H45N3O5
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CCN([C@@H](CC3=CC=CC=C3)C(=O)NC4CCCCC4)C(=O)C)O
InChI
InChI=1S/C36H45N3O5/c1-25-30(19-12-20-33(25)41)35(43)38-31(23-27-13-6-3-7-14-27)34(42)21-22-39(26(2)40)32(24-28-15-8-4-9-16-28)36(44)37-29-17-10-5-11-18-29/h3-4,6-9,12-16,19-20,29,31-32,34,41-42H,5,10-11,17-18,21-24H2,1-2H3,(H,37,44)(H,38,43)/t31-,32-,34+/m0/s1
InChIKey
CPYPSYDVJDKIRO-VDCPHJTRSA-N
Compound name
N-[(2S,3R)-5-[acetyl-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-phenylpentan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

599.33594 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.34322 243.9
[M+Na]+ 622.32516 236.5
[M-H]- 598.32866 251.0
[M+NH4]+ 617.36976 242.0
[M+K]+ 638.29910 234.6
[M+H-H2O]+ 582.33320 231.6
[M+HCOO]- 644.33414 254.7
[M+CH3COO]- 658.34979 267.7
[M+Na-2H]- 620.31061 235.9
[M]+ 599.33539 238.2
[M]- 599.33649 238.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.